相关论文: Light element diffusion in Mg using first principl…

This thesis is a theoretical study of thermodynamic, point-defect formation and diffusion properties in Fe-Ni alloys with a focus on the magnetochemical effects. The results are derived from density functional theory (DFT) calculations and…

We investigate adiabatic expansion of a charged and rotating fluid element consisting of weakly interacting particles, which is initially perturbed by an external electromagnetic field. A framework for the perturbative calculation of the…

We study the Li interstitial diffusion in pristine and defective ZnO bulk by means of first-principles density functional theory (DFT) coupled with Nudged Elastic Band (NEB) calculations. We consider three types of point defects, i.e.,…

We demonstrate automated generation of diffusion databases from high-throughput density functional theory (DFT) calculations. A total of more than 230 dilute solute diffusion systems in Mg, Al, Cu, Ni, Pd, and Pt host lattices have been…

We develop a method combining machine learning (ML) and density functional theory (DFT) to predict low-energy polymorphs by introducing physics-guided descriptors based on structural distortion modes. We systematically generate crystal…

This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…

Via computation of a continuum dynamical model of the diffusion and electromigration, this paper demonstrates the feasibility of guiding the formation of the stripe composition patterns in the thin surface layers of the crystal alloy films.…

The properties of MgO/Ag(001) ultrathin films with substitutional Mg atoms in the interface metal layer have been investigated by means of Auger electron diffraction experiments, ultraviolet photoemission spectroscopy, and density…

Two-dimensional materials composed of transition metal carbides and nitrides (MXenes) are poised to revolutionize energy conversion and storage. In this work, we used density functional theory (DFT) to investigate adsorption of Mg and Na…

Two-dimensional (2D) binary transition-metal chalcogenides (TMCs) like molybdenum disulfide exhibits excellent properties as materials for light adsorption devices. Alloying binary TMCs can form 2D compositionally complex TMC alloys…

Ab initio modeling of molecular electronics is nowadays routinely performed by combining the Density Functional Theory (DFT) and Nonequilibrium Green function (NEGF) techniques. This method has its roots in the current formula given by Meir…

We measure all nonzero elements of the three-dimensional (3D) diffusion tensor D for clusters of colloidal spheres to a precision of 1% or better using digital holographic microscopy. We study both dimers and triangular trimers of spheres,…

We present a simplified density functional theory (DFT) method to com- pute vertical electron and hole attachment energies to frontier orbitals of molecules absorbed on insulating films supported by a metal substrate. The adsorbate and the…

Anisotropic diffusion governs transport in a wide range of soft and biological materials, where microstructure and molecular interactions jointly shape how matter moves. Here, we quantitatively investigate anisotropic molecular transport in…

We develop a mathematical framework to analyze electrochemical impedance spectra in terms of a distribution of diffusion times (DDT) for a parallel array of random finite-length Warburg (diffusion) or Gerischer (reaction-diffusion) circuit…

Differential cross sections and analyzing powers for elastic scattering from, and for inelastic proton scattering to a set of $2^+_1$ states in, ${}^{12}$C, ${}^{20}$Ne, ${}^{24}$Mg, ${}^{28}$Si and ${}^{40}$Ca, and for a set of energies…

Interstitial diffusion is a pivotal process that governs the phase stability and irradiation response of materials in non-equilibrium conditions. In this work, we study sluggish and chemically-biased interstitial diffusion in Fe-Ni…

Energy carrier transport and recombination in emerging semiconductors can be directly monitored with optical microscopy, leading to the measurement of the diffusion coefficient (D), a critical property for design of efficient optoelectronic…

In the framework of multiple-scattering theory, we show that the dispersion relations of certain electromagnetic (EM) and elastic metamaterials can be obtained analytically in the long-wavelength limit. Specific examples are given to the…

Anisotropic mesh adaptation is studied for linear finite element solution of 3D anisotropic diffusion problems. The M-uniform mesh approach is used, where an anisotropic adaptive mesh is generated as a uniform one in the metric specified by…